(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C20H23NO3S — CID 7638596

IUPAC(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCc1ccc(COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1
InChIInChI=1S/C20H23NO3S/c1-14(2)21-19(22)13-25-18-7-5-4-6-17(18)20(23)24-12-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyJDCFLOJYGWZMPZ-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.97
Rot. Bonds7

About (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 7638596) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID7638596
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCc1ccc(COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1
InChIInChI=1S/C20H23NO3S/c1-14(2)21-19(22)13-25-18-7-5-4-6-17(18)20(23)24-12-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyJDCFLOJYGWZMPZ-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
(4,5-dimethoxy-2-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605434
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605456
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605463
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605381
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308503
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638592
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308510
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 7638596) is (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is Cc1ccc(COC(=O)c2ccccc2SCC(=O)NC(C)C)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is JDCFLOJYGWZMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14(2)21-19(22)13-25-18-7-5-4-6-17(18)20(23)24-12-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,21,22).
What are the key properties of (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 357.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 7638596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).